On the generalization ability of coarse-grained molecular dynamics models for nonequilibrium processes

DOI10.1137/24M1694549MaRDI QIDQ6962709zbMATH OpenFDO

Authors Liyao Lyu, Huan Lei

Publication date 8 July 2025

Published in Multiscale Modeling \& Simulation (Search for Journal in Brave)

Full work available at URL https://doi.org/10.1137/24M1694549

zbMATH Keywords

coarse grainingmachine learningmolecular dynamicsmultiscale modeling

Mathematics Subject Classification ID

Viscoelastic fluids (76A10) Classical dynamic and nonequilibrium statistical mechanics (general) (82C05) Stochastic methods (Fokker-Planck, Langevin, etc.) applied to problems in time-dependent statistical mechanics (82C31) Statistical mechanics of polymers (82D60)

Cites work

• Ab initio generalized Langevin equation
• ATLAS: a geometric approach to learning high-dimensional stochastic systems near manifolds
• Bottom-Up Transient Time Models in Coarse-Graining Molecular Systems
• Coarse-graining of overdamped Langevin dynamics via the Mori-Zwanzig formalism
• Data-driven parameterization of the generalized Langevin equation
• DeePN^2: a deep learning-based non-Newtonian hydrodynamic model
• Diffusion estimation from multiscale data by operator eigenpairs
• Diffusion Maps, Reduction Coordinates, and Low Dimensional Representation of Stochastic Systems
• Dynamic mode decomposition of numerical and experimental data
• From Micro to Macro Dynamics via a New Closure Approximation to the FENE Model of Polymeric Fluids
• scientific article; zbMATH DE number 6678650 (Why is no real title available?)
• Nonequilibrium statistical mechanics
• Transport, Collective Motion, and Brownian Motion
• Variants of dynamic mode decomposition: boundary condition, Koopman, and Fourier analyses

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